The ability to design efficient enzymes from scratch would have a profound effect on
chemistry, biotechnology and medicine. Rapid progress in protein engineering over the past …

The prediction of protein three-dimensional structure from amino acid sequence has been a
grand challenge problem in computational biophysics for decades, owing to its intrinsic …

The computational de novo protein design is increasingly applied to address a number of
key challenges in biomedicine and biological engineering. Successes in expanding …

Protein design has come of age, but how will it mature? In the 1980s and the 1990s, the
primary motivation for de novo protein design was to test our understanding of the …

Allosteric regulation of protein function is widespread in biology, but is challenging for de
novo protein design as it requires the explicit design of multiple states with comparable free …

The combination of computational design and directed evolution could offer a general
strategy to create enzymes with new functions. So far, this approach has delivered enzymes …

The design of peptides that assemble in membranes to form functional ion channels is
challenging. Specifically, hydrophobic interactions must be designed between the peptides …

Natural products account for more than 50% of all small-molecule pharmaceutical agents
currently in clinical use. However, low availability often becomes problematic when a …

Methods from artificial intelligence (AI) trained on large datasets of sequences and
structures can now" write" proteins with new shapes and molecular functions de novo …

The free energy landscape concept that describes enzymes as an ensemble of differently
populated conformational sub-states in dynamic equilibrium is key for evaluating enzyme …